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US20250122183, Example 127

E3L036567
Internal ID: BDB036567
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036567/BDB036567.sdf
Basic Properties
Compound ID
E3L036567
Internal ID
BDB036567
Molecular formula
C22H25N5O4S
Molecular weight
455.540000
Exact mass
455.162725
XLogP
4.6188
TPSA
122.1400
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 33.00000000 nM
3 activity record(s) imported
InChIKey
VJJNJWABZUCWGG-UHFFFAOYSA-N
SMILES
CCCc1ccc(S(=O)(=O)Nc2noc3cc(Nc4cc(CC)[nH]n4)c(OC)cc23)cc1
Aliases
BDBM730914 (preferred) US20250122183, Example 127 (source_name) BDBM730914 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q6IE81 JADE1;KIAA1807;PHF17
Protein Jade-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730914 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730914 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730914 Open - 10.7270/Q2V129C4
PubChem CID176511442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1ccc(S(=O)(=O)Nc2noc3cc(Nc4cc(CC)[nH]n4)c(OC)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036567/BDB036567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036567/BDB036567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036567/BDB036567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036567/BDB036567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036567/BDB036567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730914 Ki 175 nM Moderate DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730914 Ki 33 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730914 Ki 175 nM Moderate DOI: 10.7270/Q2V129C4 1